methyl N-[(2S)-1-[(4S)-2-[5-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C40H42N6O8S2 — CID 89475041

About methyl N-[(2S)-1-[(4S)-2-[5-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(4S)-2-[5-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 89475041) has the molecular formula C40H42N6O8S2 and a molecular weight of 798.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(4S)-2-[5-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(4S)-2-[5-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 89475041
• Molecular Formula: C40H42N6O8S2
• Molecular Weight: 798.94 g/mol
• Exact Mass: 798.25
• IUPAC Name: methyl N-[(2S)-1-[(4S)-2-[5-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NCC(=O)N1CCC[C@H]1c1nc2cc(-c3cc4sc(-c5ccc6oc(C7C[C@H](C)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc6c5)cc4s3)ccc2o1
• InChI: InChI=1S/C40H42N6O8S2/c1-20(2)35(44-40(50)52-5)38(48)46-19-21(3)13-27(46)37-43-25-15-23(9-11-29(25)54-37)31-17-33-32(56-31)16-30(55-33)22-8-10-28-24(14-22)42-36(53-28)26-7-6-12-45(26)34(47)18-41-39(49)51-4/h8-11,14-17,20-21,26-27,35H,6-7,12-13,18-19H2,1-5H3,(H,41,49)(H,44,50)/t21-,26-,27?,35-/m0/s1
• InChIKey: QJZJSOSHMVVZEF-BZLVZSEQSA-N
• XLogP: 7.89
• TPSA: 169.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.94
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(4S)-2-[5-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(4S)-2-[5-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 89475041) is methyl N-[(2S)-1-[(4S)-2-[5-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(4S)-2-[5-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(4S)-2-[5-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NCC(=O)N1CCC[C@H]1c1nc2cc(-c3cc4sc(-c5ccc6oc(C7C[C@H](C)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc6c5)cc4s3)ccc2o1.

What is the InChIKey of methyl N-[(2S)-1-[(4S)-2-[5-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QJZJSOSHMVVZEF-BZLVZSEQSA-N. The full InChI is InChI=1S/C40H42N6O8S2/c1-20(2)35(44-40(50)52-5)38(48)46-19-21(3)13-27(46)37-43-25-15-23(9-11-29(25)54-37)31-17-33-32(56-31)16-30(55-33)22-8-10-28-24(14-22)42-36(53-28)26-7-6-12-45(26)34(47)18-41-39(49)51-4/h8-11,14-17,20-21,26-27,35H,6-7,12-13,18-19H2,1-5H3,(H,41,49)(H,44,50)/t21-,26-,27?,35-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(4S)-2-[5-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(4S)-2-[5-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 798.94 g/mol, XLogP of 7.89, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(4S)-2-[5-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89475041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).